2-Benzylidenehexanal
Basic information
- CAS
7492-44-6- Standard SMILES
CCCCC(C=O)=Cc1ccccc1- InChIKey
GFBCBQNBXRPRQD-UHFFFAOYSA-N- Molecular formula
- C13H16O
- Average molar mass
- 188.26 g/mol
- Monoisotopic mass
- 188.12011513
Overview
See also: Butylcinnamaldehyde, alpha- (annotation moved to).
Names & identifiers
- Preferred name
- 2-Benzylidenehexanal
- IUPAC
- 2-benzylidenehexanal
- English name
- Butyl cinnamic aldehyde
- Molecular formula
- C13H16O
- Molecular weight
- 188.27
Names & synonyms
2-BenzylidenehexanalRefChem:465695alpha-butyl cinnamaldehydeSCHEMBL113478SCHEMBL4664314GFBCBQNBXRPRQD-UHFFFAOYSA-NDB-074908α-Butylcinnamaldehydealpha-butylcinnamaldehydeBCANSC 406674alpha-Butylzimtaldehyd
Show more names
α-Butyl cinnamaldehydeButyl cinnamic aldehydeALPHA-BUTYCINNAMALDEHYDEalpha-butyl-cinnamaldehyd
Database identifiers
- CAS
7492-44-6- PubChem CID
- 24111
- DTXSID
DTXSID7052490
Properties
Computed structural properties
- XLogP
- 3.7
- Topological polar surface area
- 17.1 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 1
- Rotatable bonds
- 5
- Heavy atoms
- 14
- Formal charge
- 0
- Complexity
- 187
Physicochemical properties
- Boiling point
- 84 · 84-87℃ (0.15 Torr)
- Density
- 0.9687 · 0.9687 (rough estimate)
- refractive index
- 1.531 · 1.5310 (estimate)
- FEMA
- 2191 · 2191 | ALPHA-BUTYLCINNAMALDEHYDE
- FLAVIS Number
- 5.039 · 05.039 | alpha-Butylcinnamaldehyde
- Odor
- 100 % · at 100.00 %. floral green jasmin lily herbal
- Odor Type
- floral
- JECFA Number
- 684 · 684
- Cosmetics Ingredients Functions
- PERFUMING
- LogP
- 4.27 · 4.27
- Substances Added to Food (formerly EAFUS)
- ALPHA-BUTYLCINNAMALDEHYDE
- FDA 21 CFR
- 172.515 · 172.515
- FDA UNII
- 79 UB87S3JE · 79UB87S3JE
- EPA Substance Registry System
- 2 · Hexanal, 2-(phenylmethylene)- (7492-44-6)
- Symbol(GHS)
- 7 · GHS07
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
Safety data
- tsca
- TSCA listed
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- Hazard statements
- H319-H315
- Precautionary statements
- P264-P280-P302+P352-P321-P332+P313-P362-P264-P280-P305+P351+P338-P337+P313P
Chemistry & industry
Uses & manufacturing
Use ClassificationFlavouring Agent -> FLAVOURING_AGENT -> JECFA Functional Classes
Applications
Usesα-Butylcinnamaldehyde is used in biological studies to evaluate the structure-activity relationships for selected fragrance allergens in relation to contact dermatitis.
Related reactions
0 records
No reaction records under the current filter.
Compound notes
Loading…